ChemSpider 2D Image | 5-Ethyl-4-methyl-1,3-thiazole-2(3H)-thione | C6H9NS2

5-Ethyl-4-methyl-1,3-thiazole-2(3H)-thione

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID13774628

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(3H)-Thiazolethione, 5-ethyl-4-methyl- [ACD/Index Name]
5-Ethyl-4-methyl-1,3-thiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-Ethyl-4-methyl-1,3-thiazole-2(3H)-thione [ACD/IUPAC Name]
5-Éthyl-4-méthyl-1,3-thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
38205-58-2 [RN]
5-ethyl-4-methyl-1,3-thiazoline-2-thione
5-ethyl-4-methyl-2,3-dihydro-1,3-thiazole-2-thione
MFCD01924776

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 245.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 102.5±28.2 °C
Index of Refraction: 1.592
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.74
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.59
Polar Surface Area: 80 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 133.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.0239 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110.9
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.1335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2630
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 7.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  1.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  0.00149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6373 E-12 cm3/molecule-sec
      Half-Life =     4.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.8
      Log Koc:  2.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.89)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1231  hours   (51.28 days)
    Half-Life from Model Lake : 1.353E+004  hours   (563.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            97.3         1000       
   Water     16.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.706           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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